1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine

C12H16ClF2N — CID 105409089

IUPAC1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1cc(F)cc(F)c1)C(C)(C)CCl
InChIInChI=1S/C12H16ClF2N/c1-12(2,8-13)16(3)7-9-4-10(14)6-11(15)5-9/h4-6H,7-8H2,1-3H3
InChIKeyDVOSGOQQSCEZQI-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.41
Rot. Bonds4

About 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine

1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine (PubChem CID 105409089) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine
PubChem CID105409089
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1cc(F)cc(F)c1)C(C)(C)CCl
InChIInChI=1S/C12H16ClF2N/c1-12(2,8-13)16(3)7-9-4-10(14)6-11(15)5-9/h4-6H,7-8H2,1-3H3
InChIKeyDVOSGOQQSCEZQI-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 106530471
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 102859934
1-(3,5-difluorophenyl)-N-methoxy-N-methylmethanamine
CID 130725547
3-[(3-fluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134180
3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105409055
1-N-[(3,5-difluorophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 113338369
N-[(3-chloro-5-fluorophenyl)methyl]-N-methylethanamine
CID 130637213
1-(3,5-difluorophenyl)-2-methylpropan-2-amine
CID 22063501
N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
CID 105408917
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
2-[3-(aminomethyl)-5-fluoro-N-methylanilino]-2-methylpropan-1-ol
CID 102814302

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine (CID 105409089) is 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine is CN(Cc1cc(F)cc(F)c1)C(C)(C)CCl.
What is the InChIKey of 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The InChIKey is DVOSGOQQSCEZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-12(2,8-13)16(3)7-9-4-10(14)6-11(15)5-9/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine has a molecular weight of 247.72 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine is sourced from PubChem (CID 105409089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).